Electronic band structure of zirconia and hafnia polymorphs from the GW perspective
Electronic band structure of zirconia and hafnia polymorphs from the GW perspective
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DOI：
10.1103/physrevb.81.085119
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发表时间：
2010-02-01
影响因子：
3.7
通讯作者：
Scheffler, Matthias
中科院分区：
文献类型：
--
作者：
Jiang, Hong;Gomez-Abal, Ricardo I.;Scheffler, Matthias
采用基于密度泛函理论的GW方法，在局域密度近似(LDA)计算的基础上，用多体微扰理论研究了立方相、四方相和单斜相中的电子结构。研究发现，ZrO2和HfO2具有非常相似的准粒子能带结构。它们之间的微小差异已经在LDA水平上得到了很好的描述，这表明HfO2中填充的f壳层对GW校正没有显着影响。与正反向光电子能谱数据的比较表明，GW态密度与实验符合得很好。对电子结构的结构和形态依赖关系的系统研究表明，四方相中氧原子的内位移对带隙有显著的影响。
The electronic structure of crystalline ZrO2 and HfO2 in the cubic, tetragonal, and monoclinic phase has been investigated using many-body perturbation theory in the GW approach based on density-functional theory calculations in the local-density approximation (LDA). ZrO2 and HfO2 are found to have very similar quasiparticle band structures. Small differences between them are already well described at the LDA level indicating that the filled f shell in HfO2 has no significant effect on the GW corrections. A comparison with direct and inverse photoemission data shows that the GW density of states agrees very well with experiment. A systematic investigation into the structural and morphological dependence of the electronic structure reveals that the internal displacement of the oxygen atoms in the tetragonal phase has a significant effect on the band gap.